ISDA: 5EC4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5LQ

IUPAC Name: 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)N=C(NCCCN2CCOCC2)C=C1c1ccccc1

InChI: InChI=1S/C16H21N3O3S/c20-23(21)15(14-5-2-1-3-6-14)13-16(18-23)17-7-4-8-19-9-11-22-12-10-19/h1-3,5-6,13H,4,7-12H2,(H,17,18)

InChI Key: SKCILTHODNGVSP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H22 Cl N3 O3 S

Molecular weight: 383.893

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.4	5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20)
InChIKey	InChI	1.03	JWMPLVBGKAZGQA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
SMILES	CACTVS	3.385	CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)c3cccc(c3)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	135810026